Apoatropine, hydrobromide
PubChem CID: 23624053
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| Compound Synonyms | 6020-16-2, Apoatropine, hydrobromide, DTXSID70635222, NSC41796, NSC-41796, 1.alpha.H, atropate (ester), hydrobromide, 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate--hydrogen bromide (1/1), Benzeneacetic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide, endo- |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate, hydrobromide |
| Prediction Hob | 1.0 |
| Molecular Formula | C17H22BrNO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGBJCVJKJXNXCX-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.406 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.635 |
| Compound Name | Apoatropine, hydrobromide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 351.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.083 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.819114971428571 |
| Inchi | InChI=1S/C17H21NO2.BrH/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2, /h3-7,14-16H,1,8-11H2,2H3, 1H |
| Smiles | CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3.Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients